# US 10,504,707 B2 · Systems and methods for extracting mass traces

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- Number: US 10,504,707 B2
- Document ID: US10504707B2
- Status: Granted
- Kind: B2
- Application number: 16/435,813
- Filed: 2019-06-10
- Published: 2019-09-26
- Granted: 2019-12-10
- Earliest claimed: 2017-06-02
- Assignees: Thermo Fisher Scientific (Bremen) GmbH
- Applicants: Thermo Fisher Scientific (Bremen) GmbH
- Inventors: Hans Pfaff; Christoph Henrich; Robert Malek; Katja Tham
- Web page: https://patentgrep.com/patent/US10504707B2

## CPC

- H01J 49/0036: {Step by step routines describing the handling of the data generated during a measurement}
- G01N 30/8631: {Peaks}
- H01J 49/0004: {Imaging particle spectrometry}
- G01N 30/72: Mass spectrometers {(mass spectrometers per se H01J49/00)}
- G01N 2030/8648: {Feature extraction not otherwise provided for}
- H01J: ELECTRIC DISCHARGE TUBES OR DISCHARGE LAMPS (spark-gaps H01T; electric arc lamps H05B31/00; particle accelerators H05H)
- G01N: INVESTIGATING OR ANALYSING MATERIALS BY DETERMINING THEIR CHEMICAL OR PHYSICAL PROPERTIES (measuring or testing apparatus or processes other than immunoassay, involving enzymes or microorganisms C12M, C12Q)

## Abstract

A computer implemented method for compressing mass spectrometry data, the method comprising decomposing the mass spectrometry data of a mass stream emitted from a separation device as a function of a separation parameter into a plurality of mass traces, wherein the mass spectrometry data are generated by analysis in a mass spectrometer; identifying erroneous mass traces in the plurality of mass traces by applying an event detection algorithm to each of the plurality of mass traces; and forming a compressed version of the mass spectrometry data from the mass traces and the mass spectrometry data corresponding to the identified erroneous mass traces.

## Claims

### Claim 1

A computer implemented method for compressing mass spectrometry data, the method comprising:
decomposing the mass spectrometry data of a mass stream emitted from a separation device as a function of a separation parameter into a plurality of mass traces, wherein the mass spectrometry data are generated by analysis in a mass spectrometer;
identifying erroneous mass traces in the plurality of mass traces by applying an event detection algorithm to each of the plurality of mass traces;
forming a compressed version of the mass spectrometry data from the mass traces and the mass spectrometry data corresponding to the identified erroneous mass traces.

### Claim 2 (depends on 1)

The method according to claim 1 wherein the compressed version of the mass spectrometry data comprises the mass spectrometry data corresponding to the identified erroneous mass traces, and one or more events generated by the applying of the event detection algorithm in place of the mass spectrometry data relating to the one or more events.

### Claim 3 (depends on 2)

The method according to claim 2 wherein the one or more events includes a mass centre, a separation parameter centre, signal-to-noise ratios, a measure of the background noise in intensity, or one or more peak widths.

### Claim 4 (depends on 2)

The method according to claim 2 wherein the mass spectrometry data corresponding to the identified erroneous mass traces includes the centroids of the erroneous mass traces.

### Claim 5 (depends on 1)

The method according to claim 1 wherein identifying erroneous mass traces includes identifying mass traces having less than a minimum number of centroids.

### Claim 6 (depends on 5)

The method according to claim 5 wherein identifying erroneous mass traces includes identifying mass traces having fewer than 3 centroids.

### Claim 7 (depends on 5)

The method according to claim 5 wherein identifying erroneous mass traces includes identifying mass traces missing centroids.

### Claim 8 (depends on 1)

The method according to claim 1 wherein the erroneous mass traces including mass traces with no event detected or with an erroneous event.

### Claim 9 (depends on 1)

The method according to claim 1 wherein an erroneous event is an event with a goodness of fit below a pre-defined threshold.

### Claim 10 (depends on 1)

An apparatus arranged to carry out a method according to claim 1.

### Claim 11 (depends on 1)

A computer-readable medium storing instructions which, when executed by a processor, causes the processor to carry out a method according to claim 1.